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Papers matching “drug adaptation” 7

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Transfer learning for predicting protein binding affinities of metal-organic inhibitors
2026 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Matthijs L. A. Hakkennes, Wojtek Treyde, Francesco Buda, Sylvestre A. Bonnet, Fernanda Duarte

0

citations
Long timescale ensemble methods in molecular dynamics: Ligand-protein interactions and allostery in SARS-CoV-2 targets
2023 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Agastya P. Bhati, Art Hoti, Andrew Potterton, M. Bieniek, Peter V. Coveney

0

citations
Long timescale ensemble methods in molecular dynamics: Ligand-protein interactions and allostery in SARS-CoV-2 targets
2022 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Agastya P. Bhati, Art Hoti, Andrew Potterton, Peter V. Coveney

1

citations
Long timescale ensemble methods in molecular dynamics: Ligand-protein interactions and allostery in SARS-CoV-2 targets
2023 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Agastya P. Bhati, Art Hoti, Andrew Potterton, M. Bieniek, Peter V. Coveney

1

citations
Papyrus - A large scale curated dataset aimed at bioactivity predictions
2021 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Olivier J. M. Béquignon, Brandon J. Bongers, Willem Jespers, Adriaan P. IJzerman, Bob van de Water, Gerard J. P. van Westen

8

citations
Papyrus - A large scale curated dataset aimed at bioactivity predictions
2021 preprint Computer Science Computational Drug Discovery Methods Open access

Olivier J. M. Béquignon, Brandon J. Bongers, Willem Jespers, Adriaan P. IJzerman, Bob van de Water, Gerard J. P. van Westen

4

citations
Ontology pre-training improves machine learning-based predictions for metabolites
2025 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access

Charlotte Tumescheit, Martin Glauer, Simon Flügel, Martin F. Larralde, Fabian Neuhaus, Till Mossakowski, +1 more

0

citations

7 results